3-(4-chloro-2-fluoro-5-isopropoxyphenylimino)tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazine-1(3H)-thione

ID: ALA2268931

PubChem CID: 76308639

Max Phase: Preclinical

Molecular Formula: C15H17ClFN3OS2

Molecular Weight: 373.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl

Standard InChI:  InChI=1S/C15H17ClFN3OS2/c1-9(2)21-13-8-12(11(17)7-10(13)16)18-14-19-5-3-4-6-20(19)15(22)23-14/h7-9H,3-6H2,1-2H3/b18-14-

Standard InChI Key:  QQLUVEFGXDYNNA-JXAWBTAJSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   23.7316  -10.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7316  -11.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4368  -11.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4368  -10.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1421  -10.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1421  -11.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9202  -11.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4013  -10.8469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203  -10.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1729   -9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1727  -12.2861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9722   -9.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190   -9.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3177   -9.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5709   -8.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0194   -8.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2227   -8.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3700   -8.7324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.2647  -10.6272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2692   -7.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0679   -7.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3177   -6.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6168   -7.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 13 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2268931

   1-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)imino-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 373.91

Molecular Weight (Monoisotopic): 373.0486

AlogP: 4.69

#Rotatable Bonds: 3

Polar Surface Area: 31.45

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.57

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.53

References

1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1995)  Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones,  20  (1): [10.1584/jpestics.20.41]

Source

Source(1):

• Scientific Literature